1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 347830
• 分子式: C14H18N6S
• 平均质量: 302.39792
• 单一同位素质量: 302.13136561
• SMILES: c1(c(n(nc1C)CCC)C)Cn1nnc(c1)c1nccs1
• Canonical SMILES: CCCn1nc(c(c1C)Cn1nnc(c1)c1nccs1)C
• InChI: InChI=1S/C14H18N6S/c1-4-6-20-11(3)12(10(2)17-20)8-19-9-13(16-18-19)14-15-5-7-21-14/h5,7,9H,4,6,8H2,1-3H3
• InChIKey: FSAGSPIWJYOXMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1,2,3-triazole
• 别名: 1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4503095
• LogD (pH = 7.4): 2.452214
• Log P: 2.4522383
• 摩尔折射率: 115.7862 cm^3
• 极化性: 31.48323 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.4
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5